1-{3-[(2-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}azepane

• ChemBase ID: 334117
• Molecular Formular: C17H21ClN2O2
• Molecular Mass: 320.81384
• Monoisotopic Mass: 320.1291556
• SMILES: C1(C(=O)N2CCCCCC2)ON=C(C1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C(C1ON=C(C1)Cc1ccccc1Cl)N1CCCCCC1
• InChI: InChI=1S/C17H21ClN2O2/c18-15-8-4-3-7-13(15)11-14-12-16(22-19-14)17(21)20-9-5-1-2-6-10-20/h3-4,7-8,16H,1-2,5-6,9-12H2
• InChIKey: UVDDJAUFYVVWOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(2-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}azepane
• IUPAC Traditional name: 1-{3-[(2-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}azepane
• Synonyms: 1-{[3-(2-chlorobenzyl)-4,5-dihydro-5-isoxazolyl]carbonyl}azepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.380942
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4924831
• LogD (pH = 7.4): 3.4956894
• Log P: 3.4957304
• Molar Refractivity: 86.3543 cm^3
• Polarizability: 33.633022 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.68
• LOG S: -2.7
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 3